BioLiP

PDB

BioLiP

PDB CCD ID:

NSO

Number of entries in BioLiP:

Chemical formula:

C28 H28 F N7 O

InChI:

InChI=1S/C28H28FN7O/c1-3-26(37)30-21-5-4-6-22(18-21)31-27-24-17-19(29)7-12-25(24)33-28(34-27)32-20-8-10-23(11-9-20)36-15-13-35(2)14-16-36/h3-12,17-18H,1,13-16H2,2H3,(H,30,37)(H2,31,32,33,34)

InChIKey:

KDWNVZXLHSMELQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ccc(cc2)Nc3nc4ccc(cc4c(n3)Nc5cccc(c5)NC(=O)C=C)F
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2

Name:

~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).